5,6-dimethoxy-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 75311
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: [nH]1c(nc2cc(c(cc12)OC)OC)C
• Canonical SMILES: COc1cc2[nH]c(nc2cc1OC)C
• InChI: InChI=1S/C10H12N2O2/c1-6-11-7-4-9(13-2)10(14-3)5-8(7)12-6/h4-5H,1-3H3,(H,11,12)
• InChIKey: UZXACZRAUVKJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-dimethoxy-2-methyl-1H-1,3-benzodiazole
• Synonyms: 2-Methyl-5,6-dimethoxybenzimidazole

Database IDs

• CAS Number: 51437-32-2
• MDL Number: MFCD00460072
• PubChem SID: 162040229
• PubChem CID: 767955

CALCULATED PROPERTIES

• Acid pKa: 13.015725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16021861
• LogD (pH = 7.4): 0.8896111
• Log P: 1.0672262
• Molar Refractivity: 52.3356 cm^3
• Polarizability: 21.436277 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true